钻井液与完井液2012，Vol.29Issue(4)：1-4,4.
蒙脱石水化机理的分子模拟
Molecular Simulation on Mechanism of Montmorillonite Hydration
摘要
Abstract
In order to analyze the hydration mechanism of mud shale comprehensively, the unit cell and 4a×2b×1c super cell models of montmorillonite by applying Materials Studio software are established and the operation of lattice substitution is conducted, as well as the Na-montmorillonite molecule model is developed after added Na+. The simulation results indicate that when the Na-montmorillonite begins to adsorb water, the water molecules mainly stay around Na+ and form hydration Na+. When the numbers of 24, 64 and 112 water molecules are absorbed respectively, the first, second and third saturated water layer is built respectively. The molecular mechanics and dynamical mechanics for the Na-montmorillonite are simulated, the results show that the layer distance and volume increases with more absorbed water molecules, but the density decreases with more water molecules. Moreover, by using Bragg's Law, the layer distances are 1.424,9 nm, 1.676,4 nm and 2.052,1 nm when the first, second and third saturated water layers are gradually built up.关键词
蒙脱石/水化膨胀/分子力学/分子动力学/分子模拟Key words
Montmorillonite/ Hydration swelling/ Molecular Mechanics/ Molecular dynamics mechanics/ Molecular simulation分类
能源科技引用本文复制引用
徐加放,付元强,田太行,孙泽宁,刘洪军,孙中富..蒙脱石水化机理的分子模拟[J].钻井液与完井液,2012,29(4):1-4,4.基金项目
国家高技术研究发展计划(863)项目(2006AA09A106)、山东省自然科学基金(ZR2012EEM020)、中央高校基本科研业务费专项资金(10CX05008A)联合资助. （863）
